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9,10-Phenanthrenedione

E3L000664
Internal ID: BDB000664
Activity data available Local docking-ready structure
Dock with O14727 Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB000664/BDB000664.sdf
Basic Properties
Compound ID
E3L000664
Internal ID
BDB000664
Molecular formula
C14H8O2
Molecular weight
208.216000
Exact mass
208.052429
XLogP
2.7326
TPSA
34.1400
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
16 / 3
Activity summary
Ki unknown 52.00000000 nM
3 activity record(s) imported
InChIKey
YYVYAPXYZVYDHN-UHFFFAOYSA-N
SMILES
O=C1C(=O)c2ccccc2-c2ccccc21
Aliases
BDBM22857 (preferred) 9,10-Phenanthrenedione (source_name) BDBM22857 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22857 medium
; target=Apoptotic protease-activating factor 1
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM22857 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM22857 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S; 10.1021/jm0706867 PMID: 17941623
PubChem CID6763 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(=O)c2ccccc2-c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000664/BDB000664.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000664/BDB000664.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000664/BDB000664.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000664/BDB000664.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000664/BDB000664.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM22857 IC50 549 nM Moderate DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM22857 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM22857 Ki 52 nM High DOI: 10.1021/jm0706867
PMID: 17941623 		1